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CHEMDIV-ZINC06839360

 MMsINC code: MMs01045305
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N(C)c1cc(ccc1C)C
InChI:   InChI=1/C19H20N2O2/c1-12-6-8-18-15(9-12)16(20-23-18)11-19(22)21(4)17-10-13(2)5-7-14(17)3/h5-10H,11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -5.06461  SlogP: 3.95853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129898  Sterimol/B1: 2.7003  Sterimol/B2: 3.68318  Sterimol/B3: 4.66781
  Sterimol/B4: 7.17652  Sterimol/L: 15.6487 
 
 Surface and Volume Properties
  Accessible surface: 570.021  Positive charged surface: 341.711  Negative charged surface: 224.371  Volume: 312.375
  Hydrophobic surface: 524.739  Hydrophilic surface: 45.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.